GENERAL INFO

Title: 000074536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.672963818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2309 -4.0157 0.5303 4.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8095 -125.4628 -125.1048 -0.7582 3.4544 -5.6786

JOB |

Energies

Energy Value Units
SCF Done: -882.672992681 Eh
Zero-point correction 0.278811 Eh
Thermal correction to Energy 0.295586 Eh
Thermal correction to Enthalpy 0.296530 Eh
Thermal correction to Gibbs Free Energy 0.233555 Eh
Sum of electronic and zero-point Energies -882.394181 Eh
Sum of electronic and thermal Energies -882.377407 Eh
Sum of electronic and thermal Enthalpies -882.376463 Eh
Sum of electronic and thermal Free Energies -882.439438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8264 3.9655 0.2239 4.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4607 -123.5131 -127.4039 -1.0066 -3.1725 -5.0028

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